4-hydroxy-2-(2-methylbutanoyl)-5-(3-methylbut-2-enyl)cyclopentane-1,3-dione

C15H22O4 — CID 131750966

IUPAC4-hydroxy-2-(2-methylbutanoyl)-5-(3-methylbut-2-enyl)cyclopentane-1,3-dione
SMILESCCC(C)C(=O)C1C(=O)C(O)C(CC=C(C)C)C1=O
InChIInChI=1S/C15H22O4/c1-5-9(4)12(16)11-13(17)10(7-6-8(2)3)14(18)15(11)19/h6,9-11,14,18H,5,7H2,1-4H3
InChIKeyXMZNDMLSWVBOKQ-UHFFFAOYSA-N
MW266.34 g/mol
LogP1.70
Rot. Bonds5

About 4-hydroxy-2-(2-methylbutanoyl)-5-(3-methylbut-2-enyl)cyclopentane-1,3-dione

4-hydroxy-2-(2-methylbutanoyl)-5-(3-methylbut-2-enyl)cyclopentane-1,3-dione (PubChem CID 131750966) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is 4-hydroxy-2-(2-methylbutanoyl)-5-(3-methylbut-2-enyl)cyclopentane-1,3-dione.

Molecular Properties

Compound Name4-hydroxy-2-(2-methylbutanoyl)-5-(3-methylbut-2-enyl)cyclopentane-1,3-dione
PubChem CID131750966
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name4-hydroxy-2-(2-methylbutanoyl)-5-(3-methylbut-2-enyl)cyclopentane-1,3-dione
SMILESCCC(C)C(=O)C1C(=O)C(O)C(CC=C(C)C)C1=O
InChIInChI=1S/C15H22O4/c1-5-9(4)12(16)11-13(17)10(7-6-8(2)3)14(18)15(11)19/h6,9-11,14,18H,5,7H2,1-4H3
InChIKeyXMZNDMLSWVBOKQ-UHFFFAOYSA-N
XLogP1.70
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-(2-methylbutanoyl)-5-(3-methylbut-2-enyl)cyclopentane-1,3-dione?
The IUPAC name of 4-hydroxy-2-(2-methylbutanoyl)-5-(3-methylbut-2-enyl)cyclopentane-1,3-dione (CID 131750966) is 4-hydroxy-2-(2-methylbutanoyl)-5-(3-methylbut-2-enyl)cyclopentane-1,3-dione.
What is the SMILES notation for 4-hydroxy-2-(2-methylbutanoyl)-5-(3-methylbut-2-enyl)cyclopentane-1,3-dione?
The canonical SMILES for 4-hydroxy-2-(2-methylbutanoyl)-5-(3-methylbut-2-enyl)cyclopentane-1,3-dione is CCC(C)C(=O)C1C(=O)C(O)C(CC=C(C)C)C1=O.
What is the InChIKey of 4-hydroxy-2-(2-methylbutanoyl)-5-(3-methylbut-2-enyl)cyclopentane-1,3-dione?
The InChIKey is XMZNDMLSWVBOKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O4/c1-5-9(4)12(16)11-13(17)10(7-6-8(2)3)14(18)15(11)19/h6,9-11,14,18H,5,7H2,1-4H3.
What are the key properties of 4-hydroxy-2-(2-methylbutanoyl)-5-(3-methylbut-2-enyl)cyclopentane-1,3-dione?
4-hydroxy-2-(2-methylbutanoyl)-5-(3-methylbut-2-enyl)cyclopentane-1,3-dione has a molecular weight of 266.34 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-(2-methylbutanoyl)-5-(3-methylbut-2-enyl)cyclopentane-1,3-dione is sourced from PubChem (CID 131750966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).